Theoretical investigations of electrical transport properties in CoSb3 skutterudites under hydrostatic loadings

查看全文 作　　者：Chongze [1,2]Hu;Peter [3]Ni;Li [2]Zhan;Huijuan [1]Zhao;Jian [4]He;Terry M. [4]Tritt;Jingsong [5]Huang;Bobby G. [5]Sumpter

机构地区：[1]Department of Mechanical Engineering, Clemson University,Clemson, SC 29634, USA;[2]Department of Mechanical Engineering, University of Minnesota-Twin Cities, Minneapolis, MN 55455, USA;[3]Montgomery High School, Skillman, NJ 08558, USA;[4]Department of Physics and Astronomy, Clemson University,Clemson, SC 29634, USA;[5]Center for Nanophase Materials Sciences and ComputationalSciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

出　　处：《Rare Metals》索引2018年第37卷第4期,共10页

基　　金：supported by the Office of Science of the US Department of Energy (Nos. DEAC05-00OR22750 and DE-AC02-05-CH11231);the support of National Science Foundation (No. DMR-1307740) 摘　　要：CoSb_3-based skutterudites have been a benchmark mid-temperature thermoelectric material under intensive experimental and theoretical studies for decades.Doping and filling, to the first order, alter the crystal lattice constant of CoSb3 in the context of 'chemical pressure.' In this work, we employed ab initio density functional theory in conjunction with semiclassical Boltzmann transport theory to investigate the mechanical properties and especially how hydrostatic loadings, i.e., 'physical pressure,' impact the electronic band structure, Seebeck coefficient,and power factor of pristine CoSb_3. It is found that hydrostatic pressure enlarges the band gap, suppresses the density of states(DOS) near the valence band edge, and fosters the band convergence between the valley bands and the conduction band minimum(CBM). By contrast,hydrostatic tensile reduces the band gap, increases the DOS near the valence band edge, and diminishes the valley bands near the CBM. Therefore, applying hydrostatic pressure provides an alternative avenue for achieving band convergence to improve thermoelectric properties of N-type CoSb3, which is further supported by our carrier concentration studies. These results provide valuable insight into the further improvement of thermoelectric performance of CoSb3-based skutterudites via a synergy of physical and chemical pressures. 关键词：CoSb3 机械性质水力学装载运输 BOLTZMANN INITIO 中间温度

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Theoretical investigations of electrical transport properties in CoSb3 skutterudites under hydrostatic loadings

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